Structure and Defect Identification at Self-Assembled Islands of CO2 Using Scanning Probe Microscopy,ACS Nano

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Structure and Defect Identification at Self-Assembled Islands of CO2 Using Scanning Probe Microscopy
ACS Nano ( IF 15.8 ) Pub Date : 2024-09-17 , DOI: 10.1021/acsnano.4c07034
Oscar Custance ₁ , Emiliano Ventura-Macias ₂ , Oleksandr Stetsovych ₃ , Carlos Romero-Muñiz ₄ , Tomoko K. Shimizu ₅ , Pablo Pou _{2,

6} , Masayuki Abe ₇ , Hironobu Hayashi ₁ , Tadakatsu Ohkubo ₁ , Shigeki Kawai ₁ , Ruben Perez _{2,

6}

Affiliation

Understanding how carbon dioxide (CO₂) behaves and interacts with surfaces is paramount for the development of sensors and materials to attempt CO₂ mitigation and catalysis. Here, we combine simultaneous atomic force microscopy (AFM) and scanning tunneling microscopy (STM) using CO-functionalized probes with density functional theory (DFT)-based simulations to gain fundamental insight into the behavior of physisorbed CO₂ molecules on a gold(111) surface that also contains one-dimensional metal–organic chains formed by 1,4-phenylene diisocyanide (PDI) bridged by gold (Au) adatoms. We resolve the structure of self-assembled CO₂ islands, both confined between the PDI–Au chains as well as free-standing on the surface and reveal a chiral arrangement of CO₂ molecules in a windmill-like structure that encloses a standing-up CO₂ molecule and other foreign species existing at the surface. We identify these species by the comparison of height-dependent AFM and STM imaging with DFT-calculated images and clarify the origin of the kagome tiling exhibited by this surface system. Our results show the complementarity of AFM and STM using functionalized probes and their potential, when combined with DFT, to explore greenhouse gas molecules at surface-supported model systems.

中文翻译：

使用扫描探针显微镜对 CO2 自组装岛的结构和缺陷进行鉴定

了解二氧化碳（CO₂）的行为方式以及与表面的相互作用，对于开发传感器和材料以尝试减少和催化 CO₂ 至关重要。在这里，我们将使用 CO 功能化探针的同步原子力显微镜（AFM）和扫描隧道显微镜（STM）与基于密度泛函理论（DFT）的模拟相结合，以从根本上了解物理吸附的 CO₂ 分子在金（111）表面上的行为，该表面还包含由 1,4-苯基二异氰化物（PDI）形成的一维金属-有机链由金（Au）吸附原子桥接。我们解析了自组装的 CO₂ 岛的结构，这些岛既局限在 PDI-Au 链之间，又在表面上独立存在，并揭示了 CO₂ 分子在风车状结构中的手性排列，该结构包围了站立的 CO₂ 分子和存在于表面的其他外来物质。我们通过将高度依赖性 AFM 和 STM 成像与 DFT 计算的图像进行比较来识别这些物种，并阐明该表面系统所展示的笼目平铺的起源。我们的结果表明，AFM 和使用功能化探针的 STM 具有互补性，当它们与 DFT 结合使用时，它们有可能在表面支持的模型系统中探索温室气体分子。

更新日期：2024-09-17

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